[CPMD-list] (no subject)

[abdenour sabir]

To The CPMD Team

I would like to know if there is someone that could give some hints or 
advice on how to run CPMD for a graphene sheet, say 18 atoms of carbon,. The 
goal here is to find the minimum lattice constant (z-direction) and do a 
band structure plot. Many authors that dealt with Carbon  have claimed that 
ab initio code (DFT) usually over estimate the lattice contstant or total 
energy. On the other hand I  would like to see to what extent is the CPMD 
code reliable,i.e by directly comparing the results to those given by the 
experiments. Thank you in advance for your kind cooperation.

A.Sabir









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